# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bjp123m_1
_database_code_depnum_ccdc_archive 'CCDC 1850036'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 N4 O7 Zn'
_chemical_formula_weight         577.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4511(9)
_cell_length_b                   12.3922(12)
_cell_length_c                   12.6894(12)
_cell_angle_alpha                64.8290(10)
_cell_angle_beta                 72.1130(10)
_cell_angle_gamma                77.227(2)
_cell_volume                     1273.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.80

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9820
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4924
_reflns_number_gt                4491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+2.2438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4924
_refine_ls_number_parameters     355
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19360(4) 0.38803(4) 0.47577(4) 0.03083(19) Uani 1 1 d . . . . .
N1 N 0.0507(4) 0.2608(3) 0.6265(3) 0.0362(7) Uani 1 1 d . . . . .
N2 N -0.2904(4) -0.0551(3) 0.9291(3) 0.0425(8) Uani 1 1 d . . . . .
H2 H -0.283674 -0.057213 0.859276 0.051 Uiso 1 1 calc R U . . .
N3 N -0.3646(4) -0.1364(3) 1.0341(3) 0.0452(9) Uani 1 1 d . . . . .
N4 N -0.6665(4) -0.4817(3) 1.3272(3) 0.0361(7) Uani 1 1 d . . . . .
O1 O 0.3898(4) 0.2758(3) 0.5301(3) 0.0501(8) Uani 1 1 d . . . . .
O2 O 0.3297(4) 0.2511(3) 0.3900(3) 0.0537(8) Uani 1 1 d . . . . .
O3 O 0.8240(4) 0.5171(3) 0.4236(3) 0.0475(8) Uani 1 1 d . . . . .
O4 O 1.0533(3) 0.4352(3) 0.3681(3) 0.0419(7) Uani 1 1 d . . . . .
O5 O -0.2408(10) 0.0344(8) 1.0312(6) 0.142(3) Uani 1 1 d . . . . .
O7 O 0.3297(4) 0.0816(4) 0.2883(4) 0.0630(10) Uani 1 1 d D . . . .
O8 O 0.4168(6) 0.0678(4) 0.7450(4) 0.0840(14) Uani 1 1 d D . . . .
H7C H 0.318(5) 0.122(4) 0.337(4) 0.050 Uiso 1 1 d D U . . .
H7D H 0.419(4) 0.033(4) 0.281(4) 0.050 Uiso 1 1 d D U . . .
H8C H 0.417(5) 0.139(3) 0.676(3) 0.050 Uiso 1 1 d D U . . .
H8D H 0.321(3) 0.062(4) 0.796(3) 0.050 Uiso 1 1 d D U . . .
C1 C 0.4187(5) 0.2294(4) 0.4535(4) 0.0412(10) Uani 1 1 d . . . . .
C2 C 0.5621(5) 0.1491(4) 0.4388(4) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.540817 0.080803 0.427049 0.047 Uiso 1 1 calc R U . . .
H2B H 0.595082 0.116078 0.514482 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6934(4) 0.2086(3) 0.3340(3) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.7264(4) 0.3220(3) 0.3394(3) 0.0284(7) Uani 1 1 d . . . . .
H4A H 0.746471 0.301796 0.418197 0.034 Uiso 1 1 calc R U . . .
H4B H 0.637941 0.382339 0.331385 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8625(4) 0.3751(3) 0.2385(3) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.9992(4) 0.2813(4) 0.2500(4) 0.0337(8) Uani 1 1 d . . . . .
H6A H 1.086184 0.314966 0.184211 0.040 Uiso 1 1 calc R U . . .
H6B H 1.023940 0.260718 0.327131 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9680(4) 0.1685(4) 0.2443(4) 0.0376(9) Uani 1 1 d . . . . .
H7 H 1.057546 0.107855 0.253158 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8326(4) 0.1162(4) 0.3459(4) 0.0376(9) Uani 1 1 d . . . . .
H8A H 0.854399 0.094253 0.424445 0.045 Uiso 1 1 calc R U . . .
H8B H 0.813093 0.042664 0.342422 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6607(4) 0.2405(4) 0.2120(4) 0.0373(9) Uani 1 1 d . . . . .
H9A H 0.571711 0.300166 0.202803 0.045 Uiso 1 1 calc R U . . .
H9B H 0.639458 0.167858 0.207936 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7969(5) 0.2924(4) 0.1102(4) 0.0408(9) Uani 1 1 d . . . . .
H10 H 0.775123 0.313683 0.031012 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9330(5) 0.1990(5) 0.1238(4) 0.0448(10) Uani 1 1 d . . . . .
H11A H 1.020164 0.230922 0.057219 0.054 Uiso 1 1 calc R U . . .
H11B H 0.912479 0.125721 0.120451 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8266(5) 0.4049(4) 0.1175(3) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.737548 0.464595 0.108858 0.045 Uiso 1 1 calc R U . . .
H12B H 0.911730 0.440464 0.050745 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8918(4) 0.4923(3) 0.2389(3) 0.0337(8) Uani 1 1 d . . . . .
H13A H 0.977223 0.524780 0.170788 0.040 Uiso 1 1 calc R U . . .
H13B H 0.803067 0.551354 0.225142 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9255(4) 0.4804(3) 0.3535(3) 0.0313(8) Uani 1 1 d . . . . .
C15 C 0.0606(5) 0.2334(4) 0.7379(4) 0.0434(10) Uani 1 1 d . . . . .
H15 H 0.134884 0.266548 0.747798 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0301(6) 0.1600(4) 0.8392(4) 0.0463(10) Uani 1 1 d . . . . .
H16 H -0.019987 0.145109 0.916502 0.056 Uiso 1 1 calc R U . . .
C17 C -0.1366(5) 0.1079(4) 0.8271(4) 0.0385(9) Uani 1 1 d . . . . .
C18 C -0.1474(5) 0.1332(4) 0.7125(4) 0.0416(9) Uani 1 1 d . . . . .
H18 H -0.218216 0.098440 0.700533 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0526(5) 0.2102(4) 0.6152(4) 0.0430(10) Uani 1 1 d . . . . .
H19 H -0.061540 0.227938 0.536755 0.052 Uiso 1 1 calc R U . . .
C20 C -0.2302(5) 0.0255(4) 0.9371(4) 0.0412(9) Uani 1 1 d . . . . .
C21 C -0.4120(6) -0.2225(4) 1.0214(4) 0.0489(11) Uani 1 1 d . . . . .
H21 H -0.392274 -0.227015 0.945278 0.059 Uiso 1 1 calc R U . . .
C22 C -0.4971(5) -0.3114(4) 1.1317(4) 0.0414(9) Uani 1 1 d . . . . .
C23 C -0.5103(5) -0.3239(4) 1.2481(4) 0.0464(10) Uani 1 1 d . . . . .
H23 H -0.461136 -0.274425 1.262756 0.056 Uiso 1 1 calc R U . . .
C24 C -0.5958(5) -0.4091(4) 1.3425(4) 0.0420(9) Uani 1 1 d . . . . .
H24 H -0.604733 -0.416424 1.421797 0.050 Uiso 1 1 calc R U . . .
C25 C -0.6499(5) -0.4720(4) 1.2148(4) 0.0430(10) Uani 1 1 d . . . . .
H25 H -0.697696 -0.524418 1.202925 0.052 Uiso 1 1 calc R U . . .
C26 C -0.5674(5) -0.3902(4) 1.1166(4) 0.0441(10) Uani 1 1 d . . . . .
H26 H -0.557815 -0.386879 1.038561 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.015(3) 1_455 ?
Zn1 O3 2.025(3) 2_666 ?
Zn1 O1 2.163(3) . ?
Zn1 N4 2.175(3) 1_664 ?
Zn1 N1 2.181(3) . ?
Zn1 O2 2.338(4) . ?
N1 C15 1.336(6) . ?
N1 C19 1.341(6) . ?
N2 C20 1.306(6) . ?
N2 N3 1.370(5) . ?
N2 H2 0.8800 . ?
N3 C21 1.330(6) . ?
N4 C24 1.336(6) . ?
N4 C25 1.342(6) . ?
O1 C1 1.262(6) . ?
O2 C1 1.250(6) . ?
O3 C14 1.244(5) . ?
O4 C14 1.247(5) . ?
O5 C20 1.217(8) . ?
O7 H7C 0.910(19) . ?
O7 H7D 0.928(19) . ?
O8 H8C 0.941(19) . ?
O8 H8D 0.932(19) . ?
C1 C2 1.506(6) . ?
C2 C3 1.552(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C9 1.538(5) . ?
C3 C4 1.539(5) . ?
C3 C8 1.540(5) . ?
C4 C5 1.541(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 C13 1.539(5) . ?
C5 C12 1.547(5) . ?
C6 C7 1.526(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.535(6) . ?
C7 C8 1.537(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.542(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.525(6) . ?
C10 C11 1.527(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 C20 1.484(6) . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.486(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(7) . ?
C22 C26 1.399(7) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.366(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 119.69(14) 1_455 2_666 ?
O4 Zn1 O1 146.80(13) 1_455 . ?
O3 Zn1 O1 93.24(14) 2_666 . ?
O4 Zn1 N4 86.48(13) 1_455 1_664 ?
O3 Zn1 N4 88.64(13) 2_666 1_664 ?
O1 Zn1 N4 90.53(12) . 1_664 ?
O4 Zn1 N1 93.59(13) 1_455 . ?
O3 Zn1 N1 90.11(13) 2_666 . ?
O1 Zn1 N1 90.18(12) . . ?
N4 Zn1 N1 178.60(12) 1_664 . ?
O4 Zn1 O2 89.10(12) 1_455 . ?
O3 Zn1 O2 150.20(14) 2_666 . ?
O1 Zn1 O2 57.70(13) . . ?
N4 Zn1 O2 85.46(13) 1_664 . ?
N1 Zn1 O2 95.94(12) . . ?
C15 N1 C19 116.7(4) . . ?
C15 N1 Zn1 119.3(3) . . ?
C19 N1 Zn1 123.9(3) . . ?
C20 N2 N3 117.2(4) . . ?
C20 N2 H2 121.4 . . ?
N3 N2 H2 121.4 . . ?
C21 N3 N2 114.5(4) . . ?
C24 N4 C25 117.7(4) . . ?
C24 N4 Zn1 122.8(3) . 1_446 ?
C25 N4 Zn1 119.4(3) . 1_446 ?
C1 O1 Zn1 94.8(3) . . ?
C1 O2 Zn1 87.0(3) . . ?
C14 O3 Zn1 136.8(3) . 2_666 ?
C14 O4 Zn1 145.5(3) . 1_655 ?
H7C O7 H7D 116(3) . . ?
H8C O8 H8D 110(3) . . ?
O2 C1 O1 120.1(4) . . ?
O2 C1 C2 120.7(4) . . ?
O1 C1 C2 119.2(4) . . ?
C1 C2 C3 116.0(3) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C9 C3 C4 109.4(3) . . ?
C9 C3 C8 108.8(3) . . ?
C4 C3 C8 108.7(3) . . ?
C9 C3 C2 110.9(3) . . ?
C4 C3 C2 112.0(3) . . ?
C8 C3 C2 107.1(3) . . ?
C3 C4 C5 110.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C13 112.0(3) . . ?
C6 C5 C4 109.6(3) . . ?
C13 C5 C4 111.3(3) . . ?
C6 C5 C12 108.2(3) . . ?
C13 C5 C12 107.9(3) . . ?
C4 C5 C12 107.7(3) . . ?
C7 C6 C5 110.4(3) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C11 110.0(4) . . ?
C6 C7 C8 109.8(3) . . ?
C11 C7 C8 108.7(3) . . ?
C6 C7 H7 109.5 . . ?
C11 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
C7 C8 C3 110.2(3) . . ?
C7 C8 H8A 109.6 . . ?
C3 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C3 C9 C10 109.6(3) . . ?
C3 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C3 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C12 C10 C11 110.2(3) . . ?
C12 C10 C9 108.8(3) . . ?
C11 C10 C9 109.4(4) . . ?
C12 C10 H10 109.5 . . ?
C11 C10 H10 109.5 . . ?
C9 C10 H10 109.5 . . ?
C10 C11 C7 109.3(3) . . ?
C10 C11 H11A 109.8 . . ?
C7 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C7 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C10 C12 C5 110.9(3) . . ?
C10 C12 H12A 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C5 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
C5 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C5 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O3 C14 O4 125.9(4) . . ?
O3 C14 C13 117.3(4) . . ?
O4 C14 C13 116.8(3) . . ?
N1 C15 C16 123.9(4) . . ?
N1 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C20 123.3(4) . . ?
C16 C17 C20 118.6(4) . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N1 C19 C18 123.3(4) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
O5 C20 N2 123.8(5) . . ?
O5 C20 C17 117.1(5) . . ?
N2 C20 C17 119.1(4) . . ?
N3 C21 C22 117.0(4) . . ?
N3 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
C23 C22 C26 117.5(4) . . ?
C23 C22 C21 125.4(4) . . ?
C26 C22 C21 117.1(4) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N4 C24 C23 123.0(4) . . ?
N4 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
N4 C25 C26 122.9(4) . . ?
N4 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C22 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C22 C26 H26 120.2 . . ?

_refine_diff_density_max         3.330
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.112



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_234ycpm_2
_database_code_depnum_ccdc_archive 'CCDC 1850037'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 Cd N4 O7'
_chemical_formula_weight         624.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.851(3)
_cell_length_b                   12.171(4)
_cell_length_c                   13.126(4)
_cell_angle_alpha                64.387(6)
_cell_angle_beta                 68.719(6)
_cell_angle_gamma                73.025(6)
_cell_volume                     1305.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1036
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      19.10

_exptl_crystal_description       'THIN PLATES'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10860
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         26.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5578
_reflns_number_gt                3975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5578
_refine_ls_number_parameters     355
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18001(6) -0.11466(5) 1.01652(4) 0.01578(16) Uani 1 1 d . . . . .
N1 N 0.3043(6) 0.0341(5) 0.8565(5) 0.0189(13) Uani 1 1 d . . . . .
N2 N 0.6241(6) 0.3530(5) 0.5528(5) 0.0251(14) Uani 1 1 d . . . . .
H2 H 0.603774 0.360917 0.620609 0.030 Uiso 1 1 calc R U . . .
N3 N 0.7063(6) 0.4298(6) 0.4517(5) 0.0246(14) Uani 1 1 d . . . . .
N4 N 1.0402(6) 0.7405(5) 0.1676(5) 0.0214(14) Uani 1 1 d . . . . .
O1 O -0.0080(5) -0.0444(5) 0.9224(4) 0.0247(12) Uani 1 1 d . . . . .
O2 O -0.1978(5) 0.0331(5) 0.8495(4) 0.0262(12) Uani 1 1 d . . . . .
O3 O -0.5846(5) -0.2363(4) 1.0330(4) 0.0241(11) Uani 1 1 d . . . . .
O4 O -0.6818(5) -0.2528(4) 0.9147(4) 0.0245(12) Uani 1 1 d . . . . .
O5 O 0.6037(7) 0.2486(6) 0.4550(5) 0.0505(17) Uani 1 1 d . . . . .
O6 O 0.4454(7) 0.5785(5) 0.2495(5) 0.0407(15) Uani 1 1 d D . . . .
H6D H 0.440(8) 0.643(5) 0.176(3) 0.050 Uiso 1 1 d D U . . .
H6C H 0.526(6) 0.518(5) 0.234(6) 0.050 Uiso 1 1 d D U . . .
O7 O 0.6782(6) 0.3951(5) 0.2138(5) 0.0385(14) Uani 1 1 d D . . . .
H7D H 0.677(9) 0.338(5) 0.292(3) 0.050 Uiso 1 1 d D U . . .
H7C H 0.676(9) 0.350(5) 0.171(5) 0.050 Uiso 1 1 d D U . . .
C1 C -0.0802(7) -0.0392(6) 0.8568(5) 0.0163(15) Uani 1 1 d . . . . .
C2 C -0.0100(7) -0.1240(7) 0.7875(6) 0.0227(16) Uani 1 1 d . . . . .
H2A H 0.043244 -0.199471 0.836082 0.027 Uiso 1 1 calc R U . . .
H2B H 0.065197 -0.082461 0.716796 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1088(7) -0.1653(6) 0.7465(6) 0.0188(15) Uani 1 1 d . . . . .
C4 C -0.2284(7) -0.2338(6) 0.8504(5) 0.0174(15) Uani 1 1 d . . . . .
H4A H -0.181272 -0.303557 0.908135 0.021 Uiso 1 1 calc R U . . .
H4B H -0.295632 -0.176888 0.889901 0.021 Uiso 1 1 calc R U . . .
C7 C -0.0922(7) -0.3038(6) 0.6454(6) 0.0191(15) Uani 1 1 d . . . . .
H7 H -0.023837 -0.362455 0.607128 0.023 Uiso 1 1 calc R U . . .
C5 C -0.3172(7) -0.2825(6) 0.8096(6) 0.0182(15) Uani 1 1 d . . . . .
C6 C -0.2107(7) -0.3705(6) 0.7487(6) 0.0206(16) Uani 1 1 d . . . . .
H6A H -0.163899 -0.441722 0.805638 0.025 Uiso 1 1 calc R U . . .
H6B H -0.266363 -0.402154 0.720492 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0055(7) -0.2567(6) 0.6882(6) 0.0189(15) Uani 1 1 d . . . . .
H8A H 0.073112 -0.215048 0.621085 0.023 Uiso 1 1 calc R U . . .
H8B H 0.041896 -0.326875 0.745469 0.023 Uiso 1 1 calc R U . . .
C9 C -0.3875(7) -0.1740(6) 0.7188(6) 0.0190(15) Uani 1 1 d . . . . .
H9A H -0.444368 -0.204942 0.690954 0.023 Uiso 1 1 calc R U . . .
H9B H -0.456634 -0.115786 0.755929 0.023 Uiso 1 1 calc R U . . .
C10 C -0.2691(7) -0.1066(6) 0.6143(6) 0.0205(16) Uani 1 1 d . . . . .
H10 H -0.316986 -0.036079 0.556189 0.025 Uiso 1 1 calc R U . . .
C11 C -0.1657(8) -0.1963(7) 0.5566(6) 0.0260(17) Uani 1 1 d . . . . .
H11A H -0.089459 -0.153469 0.487905 0.031 Uiso 1 1 calc R U . . .
H11B H -0.221990 -0.227863 0.528806 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1827(7) -0.0582(6) 0.6569(6) 0.0181(15) Uani 1 1 d . . . . .
H12A H -0.250101 0.000879 0.693668 0.022 Uiso 1 1 calc R U . . .
H12B H -0.106461 -0.014053 0.589291 0.022 Uiso 1 1 calc R U . . .
C13 C -0.4345(7) -0.3573(7) 0.9141(6) 0.0250(17) Uani 1 1 d . . . . .
H13A H -0.459506 -0.413533 0.889609 0.030 Uiso 1 1 calc R U . . .
H13B H -0.390319 -0.408842 0.980263 0.030 Uiso 1 1 calc R U . . .
C14 C -0.5761(8) -0.2777(6) 0.9574(6) 0.0213(16) Uani 1 1 d . . . . .
C15 C 0.2998(8) 0.0558(6) 0.7490(6) 0.0221(16) Uani 1 1 d . . . . .
H15 H 0.232966 0.019065 0.741269 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3877(7) 0.1289(6) 0.6494(6) 0.0218(16) Uani 1 1 d . . . . .
H16 H 0.382377 0.140706 0.574445 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4835(7) 0.1851(6) 0.6574(6) 0.0162(15) Uani 1 1 d . . . . .
C18 C 0.4915(8) 0.1621(6) 0.7676(6) 0.0238(17) Uani 1 1 d . . . . .
H18 H 0.557930 0.197897 0.776749 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4005(8) 0.0854(7) 0.8653(6) 0.0228(17) Uani 1 1 d . . . . .
H19 H 0.407035 0.068927 0.941140 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5756(8) 0.2650(7) 0.5449(6) 0.0236(17) Uani 1 1 d . . . . .
C21 C 0.7574(8) 0.5077(6) 0.4655(7) 0.0266(18) Uani 1 1 d . . . . .
H21 H 0.734399 0.513590 0.539990 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8542(7) 0.5874(6) 0.3584(6) 0.0211(16) Uani 1 1 d . . . . .
C23 C 0.9491(8) 0.6387(7) 0.3740(6) 0.0255(17) Uani 1 1 d . . . . .
H23 H 0.951342 0.622924 0.450908 0.031 Uiso 1 1 calc R U . . .
C24 C 1.0412(8) 0.7136(6) 0.2768(6) 0.0234(17) Uani 1 1 d . . . . .
H24 H 1.107639 0.747076 0.288657 0.028 Uiso 1 1 calc R U . . .
C25 C 0.9491(8) 0.6902(7) 0.1531(7) 0.0278(18) Uani 1 1 d . . . . .
H25 H 0.948246 0.708273 0.075270 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8555(8) 0.6132(7) 0.2450(6) 0.0246(17) Uani 1 1 d . . . . .
H26 H 0.793018 0.578539 0.230267 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.308(5) . ?
Cd1 N4 2.313(5) 1_446 ?
Cd1 O1 2.347(5) . ?
Cd1 O3 2.387(5) 1_655 ?
Cd1 O1 2.388(5) 2_557 ?
Cd1 O4 2.398(5) 1_655 ?
Cd1 O2 2.438(5) 2_557 ?
Cd1 C14 2.740(7) 1_655 ?
N1 C15 1.334(8) . ?
N1 C19 1.337(8) . ?
N2 C20 1.349(9) . ?
N2 N3 1.371(7) . ?
N2 H2 0.8800 . ?
N3 C21 1.296(9) . ?
N4 C25 1.327(9) . ?
N4 C24 1.329(9) . ?
O1 C1 1.274(8) . ?
O2 C1 1.241(8) . ?
O3 C14 1.261(8) . ?
O4 C14 1.259(8) . ?
O5 C20 1.201(8) . ?
O6 H6D 0.95(2) . ?
O6 H6C 0.94(2) . ?
O7 H7D 0.95(2) . ?
O7 H7C 0.96(2) . ?
C1 C2 1.519(9) . ?
C2 C3 1.546(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C12 1.534(9) . ?
C3 C4 1.539(9) . ?
C3 C8 1.539(9) . ?
C4 C5 1.524(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 C8 1.511(9) . ?
C7 C6 1.521(9) . ?
C7 C11 1.529(9) . ?
C7 H7 1.0000 . ?
C5 C9 1.532(9) . ?
C5 C6 1.537(9) . ?
C5 C13 1.558(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.519(9) . ?
C10 C11 1.519(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.369(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(9) . ?
C17 C20 1.500(9) . ?
C18 C19 1.392(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.488(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(10) . ?
C22 C26 1.379(10) . ?
C23 C24 1.386(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N4 174.8(2) . 1_446 ?
N1 Cd1 O1 86.58(18) . . ?
N4 Cd1 O1 88.30(19) 1_446 . ?
N1 Cd1 O3 87.48(18) . 1_655 ?
N4 Cd1 O3 96.51(18) 1_446 1_655 ?
O1 Cd1 O3 148.19(16) . 1_655 ?
N1 Cd1 O1 89.37(18) . 2_557 ?
N4 Cd1 O1 89.66(18) 1_446 2_557 ?
O1 Cd1 O1 71.08(18) . 2_557 ?
O3 Cd1 O1 140.07(16) 1_655 2_557 ?
N1 Cd1 O4 85.89(18) . 1_655 ?
N4 Cd1 O4 93.72(19) 1_446 1_655 ?
O1 Cd1 O4 93.73(17) . 1_655 ?
O3 Cd1 O4 54.67(16) 1_655 1_655 ?
O1 Cd1 O4 164.35(15) 2_557 1_655 ?
N1 Cd1 O2 91.13(18) . 2_557 ?
N4 Cd1 O2 92.41(19) 1_446 2_557 ?
O1 Cd1 O2 125.01(16) . 2_557 ?
O3 Cd1 O2 86.31(16) 1_655 2_557 ?
O1 Cd1 O2 53.95(16) 2_557 2_557 ?
O4 Cd1 O2 140.94(17) 1_655 2_557 ?
N1 Cd1 C14 84.95(19) . 1_655 ?
N4 Cd1 C14 97.1(2) 1_446 1_655 ?
O1 Cd1 C14 120.85(19) . 1_655 ?
O3 Cd1 C14 27.39(18) 1_655 1_655 ?
O1 Cd1 C14 166.30(18) 2_557 1_655 ?
O4 Cd1 C14 27.33(18) 1_655 1_655 ?
O2 Cd1 C14 113.60(19) 2_557 1_655 ?
C15 N1 C19 117.7(6) . . ?
C15 N1 Cd1 119.6(5) . . ?
C19 N1 Cd1 121.8(5) . . ?
C20 N2 N3 117.8(6) . . ?
C20 N2 H2 121.1 . . ?
N3 N2 H2 121.1 . . ?
C21 N3 N2 115.1(6) . . ?
C25 N4 C24 117.6(6) . . ?
C25 N4 Cd1 124.0(5) . 1_664 ?
C24 N4 Cd1 118.1(5) . 1_664 ?
C1 O1 Cd1 157.8(5) . . ?
C1 O1 Cd1 93.2(4) . 2_557 ?
Cd1 O1 Cd1 108.92(18) . 2_557 ?
C1 O2 Cd1 91.7(4) . 2_557 ?
C14 O3 Cd1 92.1(4) . 1_455 ?
C14 O4 Cd1 91.6(4) . 1_455 ?
H6D O6 H6C 107(3) . . ?
H7D O7 H7C 107(3) . . ?
O2 C1 O1 121.1(6) . . ?
O2 C1 C2 123.5(6) . . ?
O1 C1 C2 115.4(6) . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H2A 107.5 . . ?
C3 C2 H2A 107.5 . . ?
C1 C2 H2B 107.5 . . ?
C3 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C12 C3 C4 109.0(5) . . ?
C12 C3 C8 108.9(5) . . ?
C4 C3 C8 107.9(5) . . ?
C12 C3 C2 113.2(6) . . ?
C4 C3 C2 111.9(5) . . ?
C8 C3 C2 105.7(5) . . ?
C5 C4 C3 111.3(5) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C8 C7 C6 109.8(5) . . ?
C8 C7 C11 110.2(6) . . ?
C6 C7 C11 109.0(5) . . ?
C8 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C11 C7 H7 109.3 . . ?
C4 C5 C9 108.9(5) . . ?
C4 C5 C6 108.4(5) . . ?
C9 C5 C6 107.9(5) . . ?
C4 C5 C13 112.1(5) . . ?
C9 C5 C13 111.9(5) . . ?
C6 C5 C13 107.4(5) . . ?
C7 C6 C5 110.4(5) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C8 C3 110.0(5) . . ?
C7 C8 H8A 109.7 . . ?
C3 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C3 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C5 110.7(5) . . ?
C10 C9 H9A 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C12 C10 C11 109.8(6) . . ?
C12 C10 C9 109.5(5) . . ?
C11 C10 C9 108.9(6) . . ?
C12 C10 H10 109.6 . . ?
C11 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C10 C11 C7 109.4(6) . . ?
C10 C11 H11A 109.8 . . ?
C7 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C7 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C10 C12 C3 110.3(6) . . ?
C10 C12 H12A 109.6 . . ?
C3 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
C3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C5 114.2(6) . . ?
C14 C13 H13A 108.7 . . ?
C5 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C5 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O4 C14 O3 121.4(7) . . ?
O4 C14 C13 118.7(6) . . ?
O3 C14 C13 120.0(6) . . ?
O4 C14 Cd1 61.0(4) . 1_455 ?
O3 C14 Cd1 60.5(4) . 1_455 ?
C13 C14 Cd1 174.3(5) . 1_455 ?
N1 C15 C16 122.5(7) . . ?
N1 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 118.0(6) . . ?
C16 C17 C20 117.6(6) . . ?
C18 C17 C20 124.4(6) . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N1 C19 C18 122.6(7) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
O5 C20 N2 123.5(7) . . ?
O5 C20 C17 120.7(7) . . ?
N2 C20 C17 115.8(6) . . ?
N3 C21 C22 116.4(7) . . ?
N3 C21 H21 121.8 . . ?
C22 C21 H21 121.8 . . ?
C23 C22 C26 117.8(7) . . ?
C23 C22 C21 117.6(7) . . ?
C26 C22 C21 124.6(7) . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 122.5(7) . . ?
N4 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N4 C25 C26 123.5(7) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C22 C26 C25 118.9(7) . . ?
C22 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.164



